N-[2-(dimethylamino)ethyl]-5-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 721135
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1N(CSC1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H]1CSCN1C)C
• InChI: InChI=1S/C16H26N6O2S/c1-19(2)5-4-17-15(23)13-8-12-9-21(6-7-22(12)18-13)16(24)14-10-25-11-20(14)3/h8,14H,4-7,9-11H2,1-3H3,(H,17,23)/t14-/m0/s1
• InChIKey: RJTZBTALSGWSGK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8595073
• LogD (pH = 7.4): -1.9748689
• Log P: -0.8336595
• 摩尔折射率: 110.7811 cm^3
• 极化性: 37.984894 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.35
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5